ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	1500	0.23	Binding ≤ 10μM
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	479	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.68	1.1	-19.39	1	5	0	72	501.733	10	↓ MOL2 SDF SMILES Flexibase

1657402

Analogs

42077255
42101101
42101255

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And 32 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	1700	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	1.38	-12.11	0	3	0	39	237.258	2	↓ MOL2 SDF SMILES Flexibase

1657403

Analogs

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And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	23	0.63	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	7.45	-10.93	0	3	0	39	223.231	1	↓ MOL2 SDF SMILES Flexibase

34803574

Analogs

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Popular Name: CAY10401 CAY10401

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Vendors

Cayman Chemical
- 71652

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	500	0.32	Binding ≤ 10μM
FAAH1-5-E	Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.20	14.1	-13.02	0	4	0	56	382.548	14	↓ MOL2 SDF SMILES Flexibase

13611906

Analogs

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Popular Name: PHOP PHOP

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
FAAH1-5-E	Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	8.61	-12.58	0	4	0	56	294.354	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	8.87	-41.41	1	4	1	57	295.362	7	↓ MOL2 SDF SMILES Flexibase

3949004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: OL-135 OL-135

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Vendors

Chembo Pharma
- KB-79672

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	600	0.35	Binding ≤ 10μM
FAAH1-5-E	Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic	Eukaryotes	5	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.87	0.21	-9.29	0	4	0	55	334.419	9	↓ MOL2 SDF SMILES Flexibase

1602735

Analogs

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Vendors

MolMall (formerly Molecular Diversity Preservation International)
- 10781

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-2-E	Carboxylesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	3080	0.43	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	2.34	-6.19	0	2	0	34	238.286	5	↓ MOL2 SDF SMILES Flexibase

4265681

Analogs

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Vendors

MolMall (formerly Molecular Diversity Preservation International)
- 10778

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	107	0.49	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	334	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	10.47	-4.87	0	2	0	34	396.078	5	↓ MOL2 SDF SMILES Flexibase

4265684

Analogs

4265685

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Vendors

MolMall (formerly Molecular Diversity Preservation International)
- 10778

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	107	0.49	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	334	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	0.83	-4.26	0	2	0	34	396.078	5	↓ MOL2 SDF SMILES Flexibase

4265685

Analogs

4265684

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Vendors

MolMall (formerly Molecular Diversity Preservation International)
- 10778

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	107	0.49	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	334	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	0.87	-4.37	0	2	0	34	396.078	5	↓ MOL2 SDF SMILES Flexibase

3844702

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS004900758

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	2630	0.41	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	267	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	1.63	-5.03	0	2	0	34	317.182	5	↓ MOL2 SDF SMILES Flexibase

3844703

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS004900758

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	2630	0.41	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	267	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	1.58	-5.2	0	2	0	34	317.182	5	↓ MOL2 SDF SMILES Flexibase

1602517

Analogs

5819582

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Popular Name: 4,5-Octanedione 4,5-Octanedione

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-2-E	Carboxylesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	8060	0.71	Binding ≤ 10μM
EST2-2-E	Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic	Eukaryotes	4670	0.75	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	5.02	-2.74	0	2	0	34	142.198	5	↓ MOL2 SDF SMILES Flexibase

1587825

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	1550	0.68	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2420	0.66	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	5.72	-4.15	0	2	0	34	162.188	3	↓ MOL2 SDF SMILES Flexibase

5307767

Analogs

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Vendors

Florida Heterocyclic Compounds
- 21417

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-2-E	Carboxylesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	7	0.76	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	98	0.65	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	8.05	-3.92	0	2	0	34	204.269	6	↓ MOL2 SDF SMILES Flexibase

5705162

Analogs

3844983

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Popular Name: DNC012872 DNC012872

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Vendors

Molport
- MolPort-003-808-637

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	257	0.38	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	85	0.41	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.97	2.17	-8.77	0	2	0	34	310.352	3	↓ MOL2 SDF SMILES Flexibase

1672966

Analogs

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Popular Name: Benzil Benzil

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Vendors

And 28 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	830	0.53	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	45	0.64	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	1.93	-7.72	0	2	0	34	210.232	3	↓ MOL2 SDF SMILES Flexibase

132534

Analogs

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Popular Name: 2,2'-Thenoin 2,2'-Thenoin

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And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	4540	0.53	Binding ≤ 10μM
EST2-5-E	Carboxylesterase 2 (cluster #5 Of 5), Eukaryotic	Eukaryotes	5610	0.53	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	5.48	-57.61	0	2	-1	40	223.298	3	↓ MOL2 SDF SMILES Flexibase

132537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2'-Thenoin 2,2'-Thenoin

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And 22 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	4540	0.53	Binding ≤ 10μM
EST2-5-E	Carboxylesterase 2 (cluster #5 Of 5), Eukaryotic	Eukaryotes	5610	0.53	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	-1.74	-7.55	1	2	0	37	224.306	3	↓ MOL2 SDF SMILES Flexibase

Analogs

56684
56685
236100
393162
393403

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Popular Name: Benzoin Benzoin

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And 58 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	7250	0.45	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2670	0.49	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	6.57	-8.15	1	2	0	37	212.248	3	↓ MOL2 SDF SMILES Flexibase

236100

Analogs

76

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Popular Name: Benzoin Benzoin

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And 56 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	7250	0.45	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	2670	0.49	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	6.55	-8.14	1	2	0	37	212.248	3	↓ MOL2 SDF SMILES Flexibase

1566855

Analogs

3190299

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And 30 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	3410	0.38	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	70	0.50	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	2	-8.17	0	4	0	52	270.284	5	↓ MOL2 SDF SMILES Flexibase

2384868

Analogs

36767369

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	3311	0.37	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	9	0.54	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	2.19	-10.45	0	4	0	52	304.729	5	↓ MOL2 SDF SMILES Flexibase

3132327

Analogs

5363904
2392956

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	2.64	-10.46	0	0	0	79	269.256	5	↓ MOL2 SDF SMILES Flexibase

1555402

Analogs

2170331
2393002

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And 29 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	182	0.52	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	28	0.59	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	1.64	-4.76	0	2	0	34	279.122	3	↓ MOL2 SDF SMILES Flexibase

2170331

Analogs

2393002
1555402

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Popular Name: 4-Chlorobenzil 4-Chlorobenzil

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And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5	0.68	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	30	0.62	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	1.79	-6.01	0	2	0	34	244.677	3	↓ MOL2 SDF SMILES Flexibase

2559787

Analogs

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	78	0.55	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	21	0.60	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	1.36	-7.68	0	2	0	34	303.155	4	↓ MOL2 SDF SMILES Flexibase

2510245

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	160	0.53	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	23	0.59	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	2.11	-5.81	0	2	0	34	258.704	3	↓ MOL2 SDF SMILES Flexibase

1683675

Analogs

39234682

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5270	0.67	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	1840	0.73	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	4.9	-4.45	0	2	0	34	148.161	2	↓ MOL2 SDF SMILES Flexibase

2504724

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	231	0.52	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	170	0.53	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	3.41	-5.34	0	2	0	34	246.212	3	↓ MOL2 SDF SMILES Flexibase

1671392

Analogs

3190299

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Popular Name: DNC005475 DNC005475

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	175	0.53	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	10	0.62	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	7.08	-7.89	0	3	0	43	240.258	4	↓ MOL2 SDF SMILES Flexibase

2555760

Analogs

2392958

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	215	0.49	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	31	0.55	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	2.45	-7.84	0	5	0	79	255.229	4	↓ MOL2 SDF SMILES Flexibase

1590056

Analogs

3200262
39234682

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	537	0.49	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	60	0.56	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	2.57	-7.37	0	2	0	34	238.286	3	↓ MOL2 SDF SMILES Flexibase

240941

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-12-E	Acetylcholinesterase (cluster #12 Of 12), Eukaryotic	Eukaryotes	163	0.79	Binding ≤ 10μM
CHLE-5-E	Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic	Eukaryotes	268	0.77	Binding ≤ 10μM
EST1-3-E	Carboxylesterase (cluster #3 Of 7), Eukaryotic	Eukaryotes	84	0.83	Binding ≤ 10μM
EST2-4-E	Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic	Eukaryotes	57	0.85	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	4.81	-1.46	0	2	0	34	245.876	0	↓ MOL2 SDF SMILES Flexibase

3311689

Analogs

1710982

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	99	0.54	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	92	0.55	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	2.55	-7.71	0	2	0	34	238.286	3	↓ MOL2 SDF SMILES Flexibase

1699466

Analogs

2392990
2393025
2579761
6096110

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	19	0.60	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	0.41	-4.6	0	2	0	34	368.024	3	↓ MOL2 SDF SMILES Flexibase

13642872

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	1698	0.31	Binding ≤ 10μM
EST2-3-E	Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic	Eukaryotes	380	0.35	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.24	10.49	-1.1	0	2	0	34	472.407	3	↓ MOL2 SDF SMILES Flexibase

14979621

Analogs

42076705
42076719
42076772
42076786
42076795

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	16	0.40	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.34	15.83	-10.26	0	3	0	39	371.565	15	↓ MOL2 SDF SMILES Flexibase

14979616

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	9400	0.54	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	2.93	-6.56	1	3	0	50	216.023	0	↓ MOL2 SDF SMILES Flexibase

2272127

Analogs

42076705
42076719
42076772
42076786
42076795

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Popular Name: 1-laurylisatin 1-laurylisatin

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Vendors

Vitas-M
- STK527378
eMolecules
- 1202244

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.38	12.71	-10.35	0	3	0	39	315.457	11	↓ MOL2 SDF SMILES Flexibase

2709443

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	610	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	-0.79	-13.31	1	4	0	51	286.718	3	↓ MOL2 SDF SMILES Flexibase

2028582

Analogs

42101101
42101255

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	3280	0.21	Binding ≤ 10μM
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	8	0.31	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.01	2.24	-21.78	0	6	0	78	486.527	6	↓ MOL2 SDF SMILES Flexibase

3123067

Analogs

4123199
4123200
4797648

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	2650	0.39	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	-0.32	-12.96	1	4	0	51	266.3	3	↓ MOL2 SDF SMILES Flexibase

2668691

Analogs

42076384
42076714
42077121
42105132
42105189

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	290	0.65	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	0.26	-9.87	0	3	0	39	254.083	2	↓ MOL2 SDF SMILES Flexibase

2169010

Analogs

38409987

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	590	0.67	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	-1.11	-7.89	1	3	0	50	216.023	0	↓ MOL2 SDF SMILES Flexibase

2099787

Analogs

42076856
42079131
42100490
42117950
42117992

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	66	0.63	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	1.21	-9.39	0	3	0	39	280.121	2	↓ MOL2 SDF SMILES Flexibase

1691218

Analogs

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Popular Name: 1,2-Indanedione 1,2-Indanedione

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-1-E	Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	2630	0.71	Binding ≤ 10μM
EST1-6-E	Carboxylesterase (cluster #6 Of 7), Eukaryotic	Eukaryotes	5240	0.67	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.62	4.57	-9.29	0	2	0	34	146.145	0	↓ MOL2 SDF SMILES Flexibase

3155930

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-5-E	Acetylcholinesterase (cluster #5 Of 12), Eukaryotic	Eukaryotes	903	0.42	Binding ≤ 10μM
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	3100	0.39	Binding ≤ 10μM
EST1-4-E	Carboxylesterase (cluster #4 Of 7), Eukaryotic	Eukaryotes	570	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	2.82	-15.98	0	8	0	125	272.172	2	↓ MOL2 SDF SMILES Flexibase

1765793

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-4-E	Carboxylesterase (cluster #4 Of 7), Eukaryotic	Eukaryotes	2	0.68	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	1.53	-12.28	0	2	0	34	232.238	0	↓ MOL2 SDF SMILES Flexibase

1580384

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And 37 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EST1-1-E	Carboxylesterase (cluster #1 Of 7), Eukaryotic	Eukaryotes	5400	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.71	4.16	-11.27	0	4	0	60	210.192	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = EST1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'EST1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=EST1_HUMAN&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "EST1_HUMAN"        

    });
</script>